2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C21H24ClNO4 — CID 17285585

IUPAC2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C21H24ClNO4/c1-3-8-26-9-10-27-21(25)20-13(2)19-17(23-20)11-14(12-18(19)24)15-6-4-5-7-16(15)22/h4-7,14,23H,3,8-12H2,1-2H3
InChIKeyMBICFQYDFRABMI-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.47
Rot. Bonds7

About 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285585) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285585
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C21H24ClNO4/c1-3-8-26-9-10-27-21(25)20-13(2)19-17(23-20)11-14(12-18(19)24)15-6-4-5-7-16(15)22/h4-7,14,23H,3,8-12H2,1-2H3
InChIKeyMBICFQYDFRABMI-UHFFFAOYSA-N
XLogP4.47
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285585) is 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1Cl)C2.
What is the InChIKey of 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is MBICFQYDFRABMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-3-8-26-9-10-27-21(25)20-13(2)19-17(23-20)11-14(12-18(19)24)15-6-4-5-7-16(15)22/h4-7,14,23H,3,8-12H2,1-2H3.
What are the key properties of 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 389.88 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).